2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H18N2O2S — CID 956262

IUPAC2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-22-12-9-7-11(8-10-12)16-19-17(21)15-13-5-3-4-6-14(13)23-18(15)20-16/h7-10H,2-6H2,1H3,(H,19,20,21)
InChIKeyHFGZUTULELEVGR-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.93
Rot. Bonds3

About 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 956262) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID956262
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-22-12-9-7-11(8-10-12)16-19-17(21)15-13-5-3-4-6-14(13)23-18(15)20-16/h7-10H,2-6H2,1H3,(H,19,20,21)
InChIKeyHFGZUTULELEVGR-UHFFFAOYSA-N
XLogP3.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 956262) is 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HFGZUTULELEVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-22-12-9-7-11(8-10-12)16-19-17(21)15-13-5-3-4-6-14(13)23-18(15)20-16/h7-10H,2-6H2,1H3,(H,19,20,21).
What are the key properties of 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 326.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 956262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).